共查询到20条相似文献,搜索用时 46 毫秒
1.
Aliakbar Dehno Khalaji Hossein Mighani Hamid Reza Bijanzadeh Kazuma Gotoh Hiroyuki Ishida 《Journal of chemical crystallography》2011,41(10):1515-1519
Abstract
New Schiff-base compound (E)-2-(2,5-dimethoxybenzylideneamino)phenol (1) was synthesized and characterized by elemental analyses, FT-IR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Molecular orbital calculation has been carried out for 1 by using HF method at 6-31G basis set. The title compound 1 crystallizes in monoclinic system, space group C2/c, with a = 19.4581(13) ?, b = 9.5805(5) Ǻ, c = 13.8431(7) Ǻ, β = 93.471(2)°, V = 2575.9(3) Ǻ3 and Z = 8. In the crystal structure two molecules are stabilized by a pair of intermolecular O1–H1···N1i hydrogen bonds. The dimeric units are further linked via C6–H6···O3ii hydrogen bond. 相似文献2.
Peng-Cheng Lv Kai-Rui Wang Wen-Jun Mao Rui-Qin Fang Jin Chen Jing Xiong Hai-Liang Zhu 《Journal of chemical crystallography》2009,39(12):927-930
Abstract
A depside derivative, 2-(2-methoxy-2-oxoethyl)phenyl 2-(3,4-dimethoxyphenyl)acetate (3), was synthesized through a facile approach in high yields. Its structure was confirmed by 1H NMR, 13C NMR, ESI mass spectra, elemental analyses and X-ray single crystal diffraction study. Crystal structure analysis revealed that compound 3 crystallized in the monoclinic, space group P21/c with the following unit cell parameters: a = 10.173(2) Å, b = 10.459(2) Å, c = 16.516(3) Å, α = 90°, β = 102.30(3)°, γ = 90°, V = 1717.0(6) Å3, Z = 4. 相似文献3.
Abstract
The crystal structures of the compounds 1-phenyl-2-(1H-1,2,4-triazolo-yl)-3-phenyl-propen-1-one (2), and 2,4-diphenyl-3-(1,2,4-triazolo-yl)-1H,4H-1,5-benzothiazepine (3) were obtained by single crystal X-ray diffraction. Compound 2 crystallizes in the triclinic system with space group P − 1, a = 8.5553(17) ?, b = 9.6229(19) ?, c = 9.924(2) ?, α = 106.16(3)°, β = 108.03(3)°, γ = 105.14(3)°, V = 690.1(2) ?3, Z = 2. The compound 3 crystallizes in the orthorhombic system with space group Pbca, a = 12.904(3) ?, b = 15.864(3) ?, c = 19.140(4) ?, α = 90°, β = 90°, γ = 90°, V = 3918.3(14) ?3, Z = 8. H-bonds and π–π stacking are the main non-bonding interactions in the molecular structure. Details of the synthesis, structures, and spectroscopic properties of the two compounds are discussed. 相似文献4.
Abstract
4-Ureidophthalimide or ureido isoindolin-1-one based ligands were shown by NMR spectroscopy and theoretical studies to bind the CG base pairs in the major groove. To examine this hydrogen-bonded complex, we cocrystallized 5-fluorocytosine, 9-methylguanine and 1-(2-methyl-3-oxoisoindolin-5-yl)urea. Two polymorphs of the latter compound were obtained during the cocrystallization attempts. Both crystallized in monoclinic space groups: form Ia in P21/c with cell parameters of a = 11.382(2), b = 6.042(1), c = 14.102(2) ? and β = 96.51(1)°, and form Ib in P21/n with cell parameters of a = 7.092(1), b = 11.643(2), c = 11.580(2) ? and β = 93.48(1)°. An identical molecular conformation of the two polymorphs is observed. Both polymorphs have an R 22(8) N–H···O interaction linking the urea fragments of two molecules to a centrosymmetric dimer. Nevertheless, the crystal packing for both forms is completely different. In Ia, two dimers are connected by two R 21(6) N–H···O bonds simultaneously to a shifted ribbon motif, whereas in Ib the two R 21(6) interactions link two molecules from two different dimers. 相似文献5.
Vanessa Renee Little Valerio Bertolasi Keith Vaughan 《Journal of chemical crystallography》2010,40(10):807-811
Abstract
The crystal structure of methyl 1,4-di[(E)-2-(p-tolyl)-1-diazenyl]piperazine (4) has been determined by single crystal X-ray diffraction analysis. The bis-triazene (4) adopts a normal chair conformation in the piperazine ring, with puckering parameters : φ2 = −29(5)°, QT = 0.534(2) ? and θ2 = 177.0(2)°. The crystal structure of 4 is compared with the structure of the triazene (2a) and the closely related bis-triazenes (3 and 5a). The piperazine ring of 2a and 4 adopt a typical chair conformation, whereas the piperazine ring of 3 adopts an unusual pseudo-boat conformation. Crystal data: 4 C18H22N6, triclinic, space group P[`1] P\overline{1} , a = 6.8925(2) ?, b = 7.8574(3) ?, c = 16.8856(8) ?, α = 103.103(2)°, β = 90.528(2)°, γ = 101.776(2)° and V = 870.44 (6) ?3, for Z = 2. 相似文献6.
Valerio Bertolasi Naomi J. Hunter Keith Vaughan 《Journal of chemical crystallography》2011,41(8):1105-1113
Abstract
The crystal structures of a series of bis-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)alkanes, compounds 5 to 9, have been determined by single crystal X-ray diffraction analysis. The structural parameters of the triazinone rings in the five compounds do not display systematic differences with respect to those reported for a few analogous compounds. The benzotriazinone rings in 5 and 9 are almost perpendicular to the alkylic chain. The molecules in the crystal packing are linked by means of a weak C–H···X H-bond (X = N/O). Compound 6 has two independent molecules in the asymmetric unit; one of the molecules displays disorder within the benzotriazinone moiety linked in position 1 to the propane alkylic group. The disordered molecule displays two conformations of the benzotriazinone linked in position 1 to the propane bridge. Compound 8 also displays disorder within the benzotriazinone moiety linked in position 1 to the pentane alkylic spacer group. The molecules of compound 7, in the crystal packing, also form intra and inter-molecular C–H···X (X = N/O) hydrogen bonds. None of these compounds show any tendency to adopt a folded conformation with intramolecular π–π stacking between benzotriazinone units. Crystal data: 5 C16H12N6O2, monoclinic, space group P2 1 /c, a = 4.8370(2)?, b = 14.7845(7)?, c = 10.0837(4)?, β = 95.430(2)°, V = 717.88(6)?3, for Ζ = 2; 6 C17H14N6O2, triclinic, space group P-1, a = 7.4237(4)?, b = 14.4738(9)?, c = 15.0359(10)?, α = 91.871(3)°, β = 92.147(3)°, γ = 101.233(3)°, V = 1582.2(2)?3, for Ζ = 4; 7 C18H16N6O2, monoclinic, space group C2/c, a = 33.8886(10)?, b = 6.4593(2)?, c = 16.0608(6)?, β = 102.298(1)°, V = 3435.0(2)?3, for Ζ = 8; 8 C19H18N6O2, triclinic, space group P-1, a = 7.2592(2)?, b = 7.6795(2)?, c = 16.1003(5)?, α = 85.292(1)°, β = 81.367(1)°, γ = 88.377(1)°, V = 884.26(4)?3, for Ζ = 2; 9 C20H20N6O2, monoclinic, space group P2 1 /c, a = 7.2668(2)?, b = 4.5612(1)?, c = 28.1993(12)?, β = 97.313(2)°, V = 927.07(5)?3, for Ζ = 2. 相似文献7.
Pallav D. Patel Tanaji T. Talele Frank R. Fronczek 《Journal of chemical crystallography》2009,39(12):923-926
Abstract
Preparation of oxirane 3 was accomplished in two steps. 1H-1,2,4-triazole was reacted with 2,4-difluoro-α-chloroacetophenone 1 in presence of K2CO3 in refluxing toluene to provide compound 2. Compound 2 was treated with trimethylsulfoxonium iodide (TMSI) in aq. NaOH and toluene to provide oxirane 3. Oxirane 3, previously isolated as an oil, was crystallized from (DCM/MeOH) and characterized by X-ray crystallography: triclinic, space group P − 1, a = 7.3225 (15), b = 7.5833 (15), c = 9.856 (2) Å, α = 91.908 (12), β = 100.824 (11), γ = 103.800 (11)°, V = 520.28 (18) Å3, Z = 2. The molecule has a stepped conformation with nearly parallel triazole and phenyl rings. Lack of classical hydrogen-bond donors leads to packing dominated by weaker interactions, including C–H···N, C–H···F and F···F contacts. 相似文献8.
Shu-Ni Li Quan-Guo Zhai Man-Cheng Hu Yu-Cheng Jiang 《Journal of chemical crystallography》2011,41(1):12-16
Abstract
Two novel complexes constructed from the sulfonamide Schiff base ligand H 2 L, N-[2-(5-bromo-2-hydroxybenzylideneamino)ethyl]-4-methylbenzene-sulfonamide, [Cu(HL)2] (1) and [CuL(H2O)] (2) are synthesized and characterized via X-ray single-crystal diffraction, elemental analysis, FT-IR and UV–Vis. 1 and 2 both form 1-D supramolecular architectures by π–π stacking interactions. 1 and 2 both crystallize in monoclinic, with space group C2/c and P2/c for 1 and 2, with unit cell parameters a = 27.640(18) ?, b = 7.907(5) ?, c = 17.945(14) ?, β = 118.27(2)°, V = 3454(4) ?3, Z = 4 for 1, and a = 16.758(5) ?, b = 7.272(2) ?, c = 15.080(4) ?, β = 106.334(5)°, V = 1763.6(9) ?3, Z = 4 for 2. 相似文献9.
Abstract
The aluminium(III) complex with 2-(2-hydroxyphenyl)benzimidazole, namely [Al2(μ-OH)2L4)]·6DMF·2HL (1·6DMF·2HL) (HL = 2-(2-hydroxyphenyl)benzimidazole), has been synthesized and characterized by X-ray crystallography. It crystallizes in monoclinic space group C2/c with cell parameters a = 23.6752(13) ?, b = 20.8253(12) ?, c = 18.1645(10) ?, α = 90°, β = 91.929(1)°, γ = 90°, Z = 4, V = 8950.8(9) ?3. The dimeric structure of 1, featuring [Al2(μ-OH)2] core has been studied with the density functional theory level (DFT) calculation and molecular orbital analyses. 相似文献10.
Crystal Structure of 4-Bromo-3,4-Dichloro-1-(1-Morpholinyl)-1-(Decylsulfanyl)-2-Nitro-Buta-1,3-Diene
Cemil Ibis Nahide Gulsah Deniz Amac Fatih Tuyun 《Journal of chemical crystallography》2010,40(4):353-356
Abstract
The compound 4-bromo-3,4-dichloro-1-(1-morpholinyl)-1-(decylsulfanyl)-2-nitro-buta-1,3-diene was synthesized from the reaction of 4-bromo-1,3,4-trichloro-1-(decylsulfanyl)-2-nitro-buta-1,3-diene with morpholine and characterized by elemental analysis, IR spectrum, UV spectra, 1H NMR,13C NMR and X-ray single crystal determination. In the title compound, C18H29BrCl2N2O3S, crystallizes in the monoclinic space group P21/c, a = 15.8326(4) Å, b = 8.9915(10) Å, c = 16.7528(5) Å, β = 100.808(10)°, V = 2,342.6(3) Å3, Z = 4, R 1 = 0.0590 and wR 2 = 0.0940. The morpholine ring adopts a chair conformation. The morpholine ring and the butadiene group are inclined at an angle of 113.4 (1)°. The butadiene unit is not planar as can be expected if the two double bonds are fully conjugated. 相似文献11.
Abstract
A pair of copper(II) complexes, [CuL1(ONO2)(OH2)] 1 and [CuBrL2N3] 2, where L1 is 5-methoxy-2-[(2-morpholin-4-ylethylimino)methyl]phenolate, and L2 is (2-morpholin-4-ylethyl)-(1-pyridin-2-ylethylidene)amine, have been synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. Complex 1 crystallizes in the monoclinic space group P21/c, with a = 10.496(2), b = 19.113(3), c = 8.586(2) ?, β = 105.186(10)°. Complex 2 crystallizes in the monoclinic space group C2/c, with a = 16.606(3), b = 7.357(2), c = 26.043(5) ?, β = 94.996(2)°. The Cu atom in each complex is five-coordinate in a square pyramidal geometry. 相似文献12.
Mustafa Yıldız Hüseyin Ünver Diğdem Erdener Nazan Ocak İskeleli 《Journal of chemical crystallography》2010,40(8):691-695
Abstract
Schiff base 4-[(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzene-sulfonamide has been synthesized from the reaction of 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide(sulfamethoxazole) with 2-hydroxy-3-methoxybenzaldehyde. It has been characterized by elemental analysis, MS, IR, 1H NMR, 13C NMR, HETCOR and UV–Visible techniques. The structure of it also has been examined crystallographically. For the compound exist as dominant form of enol-imines in both the solid state and the solutions. It crystallizes in the monoclinic space group P21/c with a = 8.2694(7), b = 8.3453(5), c = 26.260(2) ?, β = 97.142(7) °, V = 1798.1(2) ?3, D x = 1.431 g cm−3, R 1 = 0.0529 and wR 2 = 0.1370 [I > 2σ(I)], respectively. 相似文献13.
Frankline K. Keter Bernard Omondi James Darkwa 《Journal of chemical crystallography》2009,39(7):510-514
Abstract Two new palladium(II) complexes, dichloro-{bis(3,5-dimethylpyrazol-1-yl)acetic acid}palladium(II)PdCl2(3,5-Me2bpza)], (1) (3,5-Me2bpza = 3,5-dimethylpyrazol-1-yl)acetic acid) and dichloro-{bis(3,5-ditertbutylpyrazol-1-yl)acetic acid}palladium(II), [PdCl2(3,5-tBu2bpza)], (2a) [3,5-
t
Bu2bpza = 3,5-ditertiarybutylpyrazol-1-yl)acetic acid] complexes, were synthesized from the reactions of pyrazol-1-yl ligands
with palladium salts. Attempts to crystallize 2a led to a hydrolyzed product, dichloro-{3,5-ditertbutylpyrazol-1-yl}palladium(II) (2b), in which the acetic acid moiety in the ligand backbone of 1 is lost. Both complexes 1 and 2b have been characterized by single-crystal X-ray crystallography. Both complexes crystallized in triclinic system (P − 1 space group). The cell parameters are: complex 1 (a = 8.7960(14) Å, b = 16.238(2) Å, c = 16.430(2) Å, α = 78.038(10)°, β = 77.817(11)°, γ = 89.970(10)°) and complex 2b (a = 10.1492(2) Å, b = 12.4001(2) Å, c = 13.108(3) Å, α = 103.0690(10)°, β = 97.4120(10)°, γ = 107.2450(10)°). The asymmetric unit of 1 contains two crystallographic independent monomeric units of 1 and three molecules of DMSO solvent, whilst that of 2b has got one monomeric unit with one molecule of chloroform solvent.
Index Abstract Two palladium complexes, dichloro-{bis(3,5-dimethylpyrazol-1-yl)acetic acid}palladium(II), PdCl2(3,5-Me2bpza)], (1) (3,5-Me2bpza = 3,5-dimethylpyrazol-1-yl)acetic acid) and dichloro-{bis(3,5-ditertbutylpyrazol-1-yl)acetic acid}palladium(II), [PdCl2(3,5-
t
Bu2bpza)], (3,5-
t
Bu2bpza = 3,5-ditertiarybutylpyrazol-1-yl)acetic acid) complexes, were synthesized from the reactions of pyrazol-1-yl ligands
with palladium salts. Attempt to obtain crystals of tertiarybutylpyrazolyl analogue led to hydrolysis, the crystal structure
of the hydrolysis product was established by single crystal X-ray crystallography.
相似文献
14.
Aliakbar Dehno Khalaji Sepideh Maghsodlou Rad Gholamhossein Grivani Karla Fejfarova Michal Dusek Debasis Das 《Journal of chemical crystallography》2011,41(8):1145-1149
Abstract
Schiff-base compound (E)-4-dimethamino[(1-phenylethyl)iminomethyl]benzyne was synthesized and characterized by elemental analyses (CHN), FT-IR and 1H-NMR spectroscopic techniques and thermogravimetric analyses (TG). Crystal structure of the title compound was obtained by single crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P21 with unit cell parameters: a = 8.5283(2), b = 6.0699(2), c = 13.6997(4) Ǻ, β = 91.471(2)°, V = 708.94(4) Ǻ3 and Z = 2. 相似文献15.
Zi-Ping Cao Hong-Ru Dong Guo-Liang Shen Heng-Shan Dong 《Journal of chemical crystallography》2010,40(12):1078-1081
Abstract
(5-Methyl-3-phenyl-1H-pyrazol-1-yl)-[5-(p-tolylamino)-2H-1,2,3-triazol-4-yl]methanone was synthesized and characterized by 1H NMR, MS and IR spectra data. The structure of title compound was identified by X-ray diffraction. Compound, C20H18N6O, Mr = 358.40, crystallizes in the triclinic space group P-1 with unit cell parameters a = 10.303(6), b = 12.489(7), c = 15.305(9) ?, α = 108.489(12), β = 101.920(11), γ = 96.971(13)°, V = 1790.0(17) ?3, Z = 4, Dx = 1.330 mg/cm3. The final R was 0.0520. 相似文献16.
Xue-Mei Li Cheng-Chu Zeng Yi-sheng Xu Hong Yan Da-wei Zheng Ru-Gang Zhong 《Journal of chemical crystallography》2006,36(6):357-363
3-[2-Oxo-2-(4-methyloxyphenylsulfonamidophenyl)ethylidene]-3,4-dihydro-1H-quinox-alin-2-one (4) was synthesized and characterized by 1H NMR,13C NMR, IR, and single-crystal X-ray diffraction techniques. The crystallographic results show that the composition of the title compound is C23H19N3O5S. It belongs to triclinic crystal system and P-1 space group, with a=7.273(6) ?, b=9.092(7) ?, c=15.928(13) ?; α=85.135(11)°, β=78.297(10)°, γ=84.619(11)°, V=1024.4(14) ?3, Z=2, D
c=1.457 mg/m3, μ = 0.201 mm−1, F(000)=468, R=0.0597, wR=0.1438.
Supplementary material
CCDC-281953 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge at www.ccdc.cam.ac.uk/retrieving.html or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44-1223-336033; e-mail: deposit@ccdc.cam.ac.uk. 相似文献
17.
I. Meskini L. Toupet M. Daoudi A. Kerbal M. Akkurt Z. H. Chohan T. Ben Hadda 《Journal of chemical crystallography》2010,40(10):812-815
Abstract
The titled new functionalized ligand of type 2-[(phenyl)-(3,5-dimethyl-pyrazol-1-yl)-methyl]-malonic acid diethyl ester (4) is prepared in good yield through condensation of 3,5-dimethyl-pyrazole, with 2-arylidene-malonic acid diethyl esters 3. The structure of 4 was determined by spectral (IR, 1H and 13C NMR), elemental analyses and X-ray diffraction data. The title compound (4) crystallizes in the monoclinic space group P21/a, with a = 7.9253 (2), b = 17.1299 (5), c = 13.4522 (4) ?, β = 90.220 (2)°, V = 1,826.25 (9) ?3, Z = 4 and with R int = 0.021. The molecular conformation shows two possible pockets ready to coordinate two metal atoms. The crystal structure of (4) is stabilized by inter-molecular C–H⋯O and C–H⋯N hydrogen bonding. 相似文献18.
Zhu-Ping Xiao Li-Cheng Yi Tian-Fang Yi Kai-Shuang Xiang Ze-Jun Huang Hai-Liang Zhu 《Journal of chemical crystallography》2012,42(4):323-329
Abstract
Crystalline hydrate of the title compound (5), C19H26N2O5·2(H2O), was structurally characterized by single crystal X-ray diffraction. It crystallizes in monoclinic system space group P 21/c with a = 7.3987(7) ?, b = 17.8691(16) ?, c = 17.0022(13) ?, β = 112.944(3)°, V = 2070.0(3) ?3, Z = 4, R 1 = 0.0592, wR 2 = 0.1016, and T = 298(2) K. The X-ray structure determination revealed that the center furanone ring is nearly coplanar with 3,4-dimethoxybenzene ring, making a dihedral angle of 0.860(69)°. Two kinds of centrosymmetric tetramers characterized by graph-set motifs of R 78(36) and R 46(32) are formed through O–H···O, O–H···N and C–H···O hydrogen bonding interactions, which generate a sheet of edge-fused rings parallel to the (011) plane. These sheets are further linked into a three dimensional network by C–H···π interactions. Nine 3-(3,4-dimethoxyphenyl)furan-2(5H)-ones were synthesized and fully characterized by elemental analysis, MS and 1H NMR. All of them were evaluated for antimicrobial activities against three Gram-positive organisms and a Gram-negative organism, and compound 5 was the most active against Staphylococcus aureus ATCC 25923. 相似文献19.
Evgeny Yu. Bulatov Tatiana G. Chulkova Matti Haukka Vadim Yu. Kukushkin 《Journal of chemical crystallography》2012,42(4):352-355
Abstract
A 1:1 co-crystal of trans-[PtBr2(acetoxime)2] and 18-crown-6 has been obtained by a slow-evaporation of the equimolar mixture of trans-[PtBr2(acetoxime)2] and the crown ether. The compound crystallizes in the triclinic space group P [`1] P\,\bar{1} , with unit cell parameters a = 7.4765(2) Å, b = 9.5044(2) Å, c = 10.1591(3) Å, α = 83.687(1)°, β = 70.847(1)°, γ = 79.773(1)°, Z = 1. trans-[PtBr2(acetoxime)2] is assembled with 18-crown-6 into a 2D network structure by interactions between the oxygen atoms of 18-crown-6 and the hydroxylic and methyl hydrogen atoms of the oxime ligands. 相似文献20.
Yue-Fei Bai Lei Yuan Yu Chen Li-Juan Wang Chao Wang Tie-Min Sun 《Journal of chemical crystallography》2012,42(4):318-322